ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5567535

Chemical ID:

5567535

Name [?]:

1-benzyl-5-chloro-triazole-4-carboxylic acid

SMILES [?]:

c1ccc(cc1)Cn2c(c(nn2)C(=O)O)Cl

InChi [?]:

InChI=1/C10H8ClN3O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,7,4,10,9,13,16,11,12,8,14,15/E:(2,3)(4,5)(15,16)/rA:16nCCCCCCCNCCNNCOOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s10;d13;s13;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₈ClN₃O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.79182
Area:	397.141
Solvation:	-2.1367
Coulombic:	-34.4312

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	237.642
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.87
LogP (Chemaxon):	1.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value